1H-pyrrol-2-yl-[4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperazin-1-yl]methanone

C18H19N5OS — CID 77087896

IUPAC1H-pyrrol-2-yl-[4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc[nH]1)N1CCN(Cc2cnc(-c3cccs3)nc2)CC1
InChIInChI=1S/C18H19N5OS/c24-18(15-3-1-5-19-15)23-8-6-22(7-9-23)13-14-11-20-17(21-12-14)16-4-2-10-25-16/h1-5,10-12,19H,6-9,13H2
InChIKeyOYPLYOHCZBNYKH-UHFFFAOYSA-N
MW353.45 g/mol
LogP2.49
Rot. Bonds4

About 1H-pyrrol-2-yl-[4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperazin-1-yl]methanone

1H-pyrrol-2-yl-[4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperazin-1-yl]methanone (PubChem CID 77087896) has the molecular formula C18H19N5OS and a molecular weight of 353.45 g/mol. Its IUPAC name is 1H-pyrrol-2-yl-[4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name1H-pyrrol-2-yl-[4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperazin-1-yl]methanone
PubChem CID77087896
Molecular FormulaC18H19N5OS
Molecular Weight353.45 g/mol
Exact Mass353.13
IUPAC Name1H-pyrrol-2-yl-[4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc[nH]1)N1CCN(Cc2cnc(-c3cccs3)nc2)CC1
InChIInChI=1S/C18H19N5OS/c24-18(15-3-1-5-19-15)23-8-6-22(7-9-23)13-14-11-20-17(21-12-14)16-4-2-10-25-16/h1-5,10-12,19H,6-9,13H2
InChIKeyOYPLYOHCZBNYKH-UHFFFAOYSA-N
XLogP2.49
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(2-butan-2-ylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 77084675
4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperazine-1-sulfonamide
CID 77096663
1H-pyrrol-2-yl-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone
CID 110801970
2,2-difluoro-6-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]-6-azaspiro[2.5]octane
CID 166316518
(4-ethylpiperazin-1-yl)-(1H-pyrrol-2-yl)methanone
CID 110690985
(2S)-4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]morpholine-2-carboxylic acid
CID 95894538
1-benzothiophen-5-yl-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone
CID 70771514
1H-pyrrol-2-yl-[4-(2-sulfanylethyl)piperazin-1-yl]methanone
CID 115273300
[4-(pyridin-3-ylmethyl)piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone
CID 134035765
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 51212932
[4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 77090744
2-[1-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinoline
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Frequently Asked Questions

What is the IUPAC name of 1H-pyrrol-2-yl-[4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of 1H-pyrrol-2-yl-[4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperazin-1-yl]methanone (CID 77087896) is 1H-pyrrol-2-yl-[4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for 1H-pyrrol-2-yl-[4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for 1H-pyrrol-2-yl-[4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperazin-1-yl]methanone is O=C(c1ccc[nH]1)N1CCN(Cc2cnc(-c3cccs3)nc2)CC1.
What is the InChIKey of 1H-pyrrol-2-yl-[4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is OYPLYOHCZBNYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5OS/c24-18(15-3-1-5-19-15)23-8-6-22(7-9-23)13-14-11-20-17(21-12-14)16-4-2-10-25-16/h1-5,10-12,19H,6-9,13H2.
What are the key properties of 1H-pyrrol-2-yl-[4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperazin-1-yl]methanone?
1H-pyrrol-2-yl-[4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 353.45 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrrol-2-yl-[4-[(2-thiophen-2-ylpyrimidin-5-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 77087896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).